#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007057
_chemical_name_systematic          'Tripotassium calcium hydrogenbis(phosphate)'
_chemical_formula_structural       'K3 Ca H (P O4)2'
_chemical_formula_sum            'Ca H K3 O8 P2'
_[local]_cod_chemical_formula_sum_orig 'H Ca K3 O8 P2'
_publ_section_title
;
Structure cristalline de Ca K~3~ H (P O~4~)~2~
;
loop_
_publ_author_name
  'Grenier, J C'
  'Durif, A'
  'Martin, C'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    92
_journal_year                      1969
_journal_page_first                30
_journal_page_last                 32
_cell_length_a                     9.880(5)
_cell_length_b                     5.733(2)
_cell_length_c                     7.432(4)
_cell_angle_alpha                  90
_cell_angle_beta                   94.10(5)
_cell_angle_gamma                  90
_cell_volume                       419.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Ca2+   2.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  K1    K1+    2 a 0. 0. 0. 1.  0 d
  K2    K1+    4 i 0.334 0. 0.312 1.  0 d
  Ca1   Ca2+   2 c 0. 0. 0.5 1.  0 d
  P1    P5+    4 i 0.333 0. 0.739 1.  0 d
  O1    O2-    4 i 0.367 0. 0.941 1.  0 d
  O2    O2-    4 i 0.177 0. 0.721 1.  0 d
  O3    O2-    8 j 0.417 0.213 0.683 1.  0 d
  H1    H1+    4 i -1. -1. -1. 0.5  0 dum
_refine_ls_R_factor_all            0.09
_cod_database_code 1007057